Figure 3. Simulation Results of Closed Form in Octane-Water Interface.

This model reiterates our hypothesis of the second lid in the lipase.

(A) This shows the variation of the distance (black) and RMSD of the two lids (red for lid1 and blue for lid2) with the time course of simulation. As the lid opens, there is a corresponding increase in distance between the two lids. This movement stabilizes from 8 ns until the end of simulation.

(B) Here the final structure of the simulation (after 20 ns; red) is superimposed on the crystal structure (blue) to a C-alpha RMSD of 0.08 nm.